CID 89406027

2-(trifluoroacetyl)-2,3,4,5-tetrahydro-1h-2-benzazepin-5-one

Structural Information

Molecular Formula
C12H10F3NO2
SMILES
C1CN(CC2=CC=CC=C2C1=O)C(=O)C(F)(F)F
InChI
InChI=1S/C12H10F3NO2/c13-12(14,15)11(18)16-6-5-10(17)9-4-2-1-3-8(9)7-16/h1-4H,5-7H2
InChIKey
ABDLUMQTSCWUQF-UHFFFAOYSA-N
Compound name
2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-2-benzazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

257.06638 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.07366 143.0
[M+Na]+ 280.05560 150.0
[M-H]- 256.05910 143.8
[M+NH4]+ 275.10020 158.8
[M+K]+ 296.02954 151.2
[M+H-H2O]+ 240.06364 135.4
[M+HCOO]- 302.06458 157.4
[M+CH3COO]- 316.08023 194.8
[M+Na-2H]- 278.04105 147.8
[M]+ 257.06583 135.5
[M]- 257.06693 135.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe